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BDBM50200417

E3L048356
Internal ID: BDB048356
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048356/BDB048356.sdf
Basic Properties
Compound ID
E3L048356
Internal ID
BDB048356
Molecular formula
C24H26N2O4S
Molecular weight
438.549000
Exact mass
438.161328
XLogP
5.1199
TPSA
81.5400
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 421.00000000 nM
1 activity record(s) imported
InChIKey
NDSVGELSLGUYIY-KRWDZBQOSA-N
SMILES
CCc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)n1
Aliases
BDBM50200417 (preferred) 2-((S)-5-(3-(5-(4-ethylthiazol-2-yl)pyridin-2-yloxy)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid (source_name) BDBM50200417 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200417 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200417 Open - 10.1016/j.bmcl.2006.11.025 PMID: 17157013
PubChem CID10026148 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048356/BDB048356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048356/BDB048356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048356/BDB048356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048356/BDB048356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048356/BDB048356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50200417 EC50 421 nM Moderate DOI: 10.1016/j.bmcl.2006.11.025
PMID: 17157013 		1